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ANALYTICONDISCOVERY-ZINC04147140

 MMsINC code: MMs00028937
Type: Neutral
Formula: C26H26N6O5
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)c1cccnc1)Cc1ccc
nc1)C
InChI:   InChI=1/C26H26N6O5/c1-37-26(36)21(13-18-5-2-8-27-14-18)30-23(33)22-17-31(24(34)19-6-3-9-28-15-19)11-12-32(22)25(35)20-7-4-10-29-16-20/h2-10,14-16,21-22H,11-13,17H2,1H3,(H,30,33)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=259.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.531 g/mol  logS: -2.04403  SlogP: 0.73887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122957  Sterimol/B1: 2.18337  Sterimol/B2: 2.52472  Sterimol/B3: 6.33512
  Sterimol/B4: 12.3039  Sterimol/L: 17.4306 
 
 Surface and Volume Properties
  Accessible surface: 762.029  Positive charged surface: 553.669  Negative charged surface: 208.36  Volume: 457.25
  Hydrophobic surface: 628.097  Hydrophilic surface: 133.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.